data_global
_chemical_name_mineral 'Alunite'
loop_
_publ_author_name
'Schukow H'
'Breitinger D K'
'Zeiske T'
'Kubanek F'
'Mohr J'
'Schwab R G'
_journal_name_full 'Zeitschrift fur Anorganische und Allgemeine Chemie'
_journal_volume 625 
_journal_year 1999
_journal_page_first 1047
_journal_page_last 1050
_publ_section_title
;
 Localization of hydrogen and content of oxonium cations in alunite via neutron
 diffraction
 Sample: T = 2 K
;
_database_code_amcsd 0015817
_chemical_compound_source 'Synthetic'
_chemical_formula_sum 'K.875 Al3 S2 O14.125 D12'
_cell_length_a 6.943
_cell_length_b 6.943
_cell_length_c 17.227
_cell_angle_alpha 90
_cell_angle_beta 90
_cell_angle_gamma 120
_cell_volume 719.175
_exptl_crystal_density_diffrn      2.975
_symmetry_space_group_name_H-M 'R -3 m'
loop_
_space_group_symop_operation_xyz
  'x,y,z'
  '2/3+x,1/3+y,1/3+z'
  '1/3+x,2/3+y,2/3+z'
  'x,x-y,z'
  '2/3+x,1/3+x-y,1/3+z'
  '1/3+x,2/3+x-y,2/3+z'
  'y,x,-z'
  '2/3+y,1/3+x,1/3-z'
  '1/3+y,2/3+x,2/3-z'
  '-x+y,y,z'
  '2/3-x+y,1/3+y,1/3+z'
  '1/3-x+y,2/3+y,2/3+z'
  '-x,-x+y,-z'
  '2/3-x,1/3-x+y,1/3-z'
  '1/3-x,2/3-x+y,2/3-z'
  '-y,-x,z'
  '2/3-y,1/3-x,1/3+z'
  '1/3-y,2/3-x,2/3+z'
  'x-y,-y,-z'
  '2/3+x-y,1/3-y,1/3-z'
  '1/3+x-y,2/3-y,2/3-z'
  'y,-x+y,-z'
  '2/3+y,1/3-x+y,1/3-z'
  '1/3+y,2/3-x+y,2/3-z'
  '-x+y,-x,z'
  '2/3-x+y,1/3-x,1/3+z'
  '1/3-x+y,2/3-x,2/3+z'
  '-x,-y,-z'
  '2/3-x,1/3-y,1/3-z'
  '1/3-x,2/3-y,2/3-z'
  '-y,x-y,z'
  '2/3-y,1/3+x-y,1/3+z'
  '1/3-y,2/3+x-y,2/3+z'
  'x-y,x,-z'
  '2/3+x-y,1/3+x,1/3-z'
  '1/3+x-y,2/3+x,2/3-z'
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
K   0.00000   0.00000   0.00000   0.87500   0.00722
Al   0.50000   0.00000   0.50000   1.00000   0.00874
S   0.00000   0.00000   0.30353   1.00000   0.00481
O-hyd1   0.00000   0.00000   0.00000   0.12500   0.01064
O2   0.00000   0.00000   0.38667   1.00000   0.01089
O3   0.21911  -0.21911  -0.05952   1.00000   0.00760
O4   0.12501  -0.12501   0.14208   1.00000   0.00722
D   0.19506   0.19506   0.11278   1.00000   0.01938